About ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 46093326) has the molecular formula C29H28ClN5O4
and a molecular weight of 546.03 g/mol. Its IUPAC name is ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate |
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| PubChem CID | 46093326 |
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| Molecular Formula | C29H28ClN5O4 |
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| Molecular Weight | 546.03 g/mol |
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| Exact Mass | 545.18 |
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| IUPAC Name | ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate |
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| SMILES | CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)cc2)n(-c2ccc(OC)cc2)n1 |
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| InChI | InChI=1S/C29H28ClN5O4/c1-3-39-29(37)25-18-26(35(32-25)23-9-11-24(38-2)12-10-23)20-4-7-22(8-5-20)33-14-16-34(17-15-33)28(36)21-6-13-27(30)31-19-21/h4-13,18-19H,3,14-17H2,1-2H3 |
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| InChIKey | UKNOIBCRJMNXBQ-UHFFFAOYSA-N |
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| XLogP | 4.74 |
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| TPSA | 89.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.03 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate (CID 46093326) is ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)cc2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is UKNOIBCRJMNXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-3-39-29(37)25-18-26(35(32-25)23-9-11-24(38-2)12-10-23)20-4-7-22(8-5-20)33-14-16-34(17-15-33)28(36)21-6-13-27(30)31-19-21/h4-13,18-19H,3,14-17H2,1-2H3.
What are the key properties of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 546.03 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46093326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).